N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine

C46H50F6N8O2S2 — CID 162010330

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCS(=O)(=O)CC3)ccc2n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCSCC3)ccc2n1
InChIInChI=1S/C23H25F3N4O2S.C23H25F3N4S/c1-13(17-9-18(23(24,25)26)12-19(27)10-17)28-22-20-11-16(3-4-21(20)29-14(2)30-22)15-5-7-33(31,32)8-6-15;1-13(17-9-18(23(24,25)26)12-19(27)10-17)28-22-20-11-16(15-5-7-31-8-6-15)3-4-21(20)29-14(2)30-22/h3-4,9-13,15H,5-8,27H2,1-2H3,(H,28,29,30);3-4,9-13,15H,5-8,27H2,1-2H3,(H,28,29,30)/t2*13-/m11/s1
InChIKeyYTJPGHBMDVPFQF-DKAPBGRZSA-N
MW925.08 g/mol
LogP11.33
Rot. Bonds8

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine (PubChem CID 162010330) has the molecular formula C46H50F6N8O2S2 and a molecular weight of 925.08 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine
PubChem CID162010330
Molecular FormulaC46H50F6N8O2S2
Molecular Weight925.08 g/mol
Exact Mass924.34
IUPAC NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCS(=O)(=O)CC3)ccc2n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCSCC3)ccc2n1
InChIInChI=1S/C23H25F3N4O2S.C23H25F3N4S/c1-13(17-9-18(23(24,25)26)12-19(27)10-17)28-22-20-11-16(3-4-21(20)29-14(2)30-22)15-5-7-33(31,32)8-6-15;1-13(17-9-18(23(24,25)26)12-19(27)10-17)28-22-20-11-16(15-5-7-31-8-6-15)3-4-21(20)29-14(2)30-22/h3-4,9-13,15H,5-8,27H2,1-2H3,(H,28,29,30);3-4,9-13,15H,5-8,27H2,1-2H3,(H,28,29,30)/t2*13-/m11/s1
InChIKeyYTJPGHBMDVPFQF-DKAPBGRZSA-N
XLogP11.33
TPSA161.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.08
LogP ≤ 511.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine with MolForge

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Related Compounds

2-(2-(methylsulfonyl)ethyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 44587705
US12053473, Example I-160
CID 135176783
US12053473, Example I-330
CID 135177153
US12053473, Example I-364
CID 135177169
US12053473, Example I-322
CID 148048073
US12053473, Example I-161
CID 153283522
US12053473, Example I-317
CID 155515586
US12053473, Example I-321
CID 155520422
US12053473, Example I-320
CID 155520719
US12053473, Example I-310
CID 155562084
US12053473, Example I-316
CID 155564026
(R)-4-(4-((1-(3-(difluoromethyl)-2-fluorophenyl)ethyl)amino)-2-methyl-7-(methylamino)pyrido[2,3-d]pyrimidin-6-yl)tetrahydro-2H-thiopyran 1,1-dioxide
CID 164918950

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine?
The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine (CID 162010330) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCS(=O)(=O)CC3)ccc2n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCSCC3)ccc2n1.
What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine?
The InChIKey is YTJPGHBMDVPFQF-DKAPBGRZSA-N. The full InChI is InChI=1S/C23H25F3N4O2S.C23H25F3N4S/c1-13(17-9-18(23(24,25)26)12-19(27)10-17)28-22-20-11-16(3-4-21(20)29-14(2)30-22)15-5-7-33(31,32)8-6-15;1-13(17-9-18(23(24,25)26)12-19(27)10-17)28-22-20-11-16(15-5-7-31-8-6-15)3-4-21(20)29-14(2)30-22/h3-4,9-13,15H,5-8,27H2,1-2H3,(H,28,29,30);3-4,9-13,15H,5-8,27H2,1-2H3,(H,28,29,30)/t2*13-/m11/s1.
What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine has a molecular weight of 925.08 g/mol, XLogP of 11.33, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine is sourced from PubChem (CID 162010330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).